4,6-dichloropyrimidine-5-carboxamide

• ChemBase ID: 804321
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: c1(c(ncnc1Cl)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1c(Cl)ncnc1Cl
• InChI: InChI=1S/C5H3Cl2N3O/c6-3-2(5(8)11)4(7)10-1-9-3/h1H,(H2,8,11)
• InChIKey: QYAHLZVZKDGUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyrimidine-5-carboxamide
• IUPAC Traditional name: 4,6-dichloropyrimidine-5-carboxamide
• Synonyms: 4,6-DICHLORO-5-PYRIMIDINECARBOXAMIDE

Database IDs

• CAS Number: 911461-47-7

CALCULATED PROPERTIES

• Acid pKa: 10.393584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54882437
• LogD (pH = 7.4): 0.5492123
• Log P: 0.5488195
• Molar Refractivity: 43.5329 cm^3
• Polarizability: 15.538199 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%